EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10179655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10179655


InChI Key	PPVCZORCMVDSHM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC1=Nn2c(C1)nc1c2ccc(c1)S(=O)(=O)O
InChI	InChI=1S/C26H41N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26-27-24-21-23(33(30,31)32)18-19-25(24)29(26)28-22/h18-19,21H,2-17,20H2,1H3,(H,30,31,32)

InChI Key

PPVCZORCMVDSHM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC1=Nn2c(C1)nc1c2ccc(c1)S(=O)(=O)O

InChI

InChI=1S/C26H41N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26-27-24-21-23(33(30,31)32)18-19-25(24)29(26)28-22/h18-19,21H,2-17,20H2,1H3,(H,30,31,32)

Property Name	Value
Molecular Formula	C26H41N3O3S1
Molecular Weight	475.29
AlogP	7.3
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	84.55
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H41N3O3S1

Molecular Weight

475.29

AlogP

7.3

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

84.55

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	24939-67-1
NORMAN SUSDAT
PubChem	90661
ChemSpider	81856.0

Resources

Reference

CAS NUMBER

24939-67-1

NORMAN SUSDAT

PubChem

90661

ChemSpider

81856.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-HEPTADECYL-3H-PYRAZOLO(1,5-A)BENZIMIDAZOLE-6-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References